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[6-[3-[2-(6-acetyloxy-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-3-ylidene)acetyl]-2-amino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2893fb5c-df4a-42ec-bdd4-2d53aaa7f4bb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name [6-[3-[2-(6-acetyloxy-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-3-ylidene)acetyl]-2-amino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46)
InChI Key PINKFKLAIDRZAC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39N3O18
Molecular Weight 753.70 g/mol
Exact Mass 753.22286140 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -5.65
H-Bond Acceptor 20
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[3-[2-(6-acetyloxy-1,4-dioxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-3-ylidene)acetyl]-2-amino-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6194 61.94%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.3926 39.26%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8399 83.99%
P-glycoprotein inhibitior + 0.7080 70.80%
P-glycoprotein substrate - 0.5513 55.13%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 0.5901 59.01%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.6587 65.87%
CYP2C9 inhibition - 0.7912 79.12%
CYP2C19 inhibition - 0.7605 76.05%
CYP2D6 inhibition - 0.8675 86.75%
CYP1A2 inhibition - 0.7781 77.81%
CYP2C8 inhibition + 0.6766 67.66%
CYP inhibitory promiscuity - 0.6251 62.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5577 55.77%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7748 77.48%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6161 61.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7552 75.52%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.6103 61.03%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7792 77.92%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.8298 82.98%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.6718 67.18%
Aromatase binding + 0.5957 59.57%
PPAR gamma + 0.7561 75.61%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7803 78.03%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 99.03% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.90% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.53% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.68% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.53% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.50% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.23% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 89.49% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 88.72% 94.73%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.47% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.37% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.23% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.29% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.09% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.96% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.83% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.81% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.46% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.27% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.14% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.24% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815499
LOTUS LTS0151629
wikiData Q104194865